In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP06029AGK
Common Name	PI(O-16:0/23:0)
Systematic Name	1-hexadecyl-2-tricosanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(O-39:0); PI(O-16:0/23:0)
Exact Mass	894.6561 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C48H95O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)	-
InChIKey	WFSFBXFMPQESNI-UOTGAROJSA-N
InChI	InChI=1S/C48H95O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-3 7-42(49)59-41(39-57-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)40-58-61(55,56)6 0-48-46(53)44(51)43(50)45(52)47(48)54/h41,43-48,50-54H,3-40H2,1-2H3,(H,55,56)/t4 1-,43?,44-,45?,46?,47?,48-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1 O)COCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)